You seem to have CSS turned off. Please don't fill out this field. You seem to have CSS turned off. Please don't fill out this field. ORGANIC CHEMISTRY LANEY COLLEGE CHEM 12A/B INSTRUCTOR: S. CORLETT Version 20120216 Online NMR Practice Problems and Resources. Some good resources to practice NMR problems and combined spectral problems (ones that have.
NMR Prediction software can be a useful tool in spectral assignment and unknown identification. Until recently, the only available software consisted of rather expensive desktop-based packages. But a new Web service called nmrdb.org looks ready to change that.
About nmrdb.org
nmrdb.org is actually three services in one: NMR Resurrector; NMR Assigner; and NMR Predictor.
NMR Resurector is a remarkable tool that re-creates a proton NMR plot from tabulated peak frequencies. Output is available in PDF, and PNG image format.
NMR Assigner enables the interactive correlation of the atoms of a molecule with the peaks in a spectrum. Output is available in ACS format ready for inclusion in manuscripts, or as a text table.
NMR Predictor generates a complete proton NMR spectrum from an arbitrary chemical structure provided as a molfile or drawn with a structure editor. An interactive display (similar in concept to one discussed here recently) highlights both the atom giving rise to a signal and the signal itself in response to hovering with the mouse. Output is available in both PDF and PNG image format.
With each of nmrdb's services, a precompiled set of data can be used as a way to become familiar with what the service can do.
nmrdb.org a Web Service
Although useful as a standalone tool, NMR Resurector could be even more powerful when used as a Web service in combination with other Web applications. As a hint of the kinds of things that might be possible, nmrdb is capable of creating a predicted spectrum through a special URL into which a SMILES string is embedded. For example, click on the structure of cholesterol below (or use this link):
ChemSpider has added this capability to its compound summary pages under the link 'NMR'.
Conclusions
nmrdb.org is a very well thought-out service that could be of immediate benefit to chemists and developers alike. It also demonstrates that creating databases is but one way to chemically enable the Web.
| Tweets |
| Michaël Zasso | 16 Aug 19 |
Welcome another new ml.js package: ml-fcnnls ! JavaScript implementation of a fast algorithm to solve non-negative least square linear problems. github.com/mljs/fcnnls#mljs#DataScience#javascript#NodeJS | |
| Michaël Zasso | 22 Jun 19 |
I am working on a library to simplify spawning and sending jobs to worker threads on Node.js and the browser. This is not production-ready yet but I would love to get feedback and/or help on the implementation! github.com/zakodium/ework | |
| Cheminfo | 9 Jan 19 |
We are currently looking for a JavaScript programmer to contribute to the open-source development of a graphical application for scientific data processing.If you have competencies in collaborative javascript development check the following offer:stellenwerk-koeln.de/sites/default/… | |
| Cheminfo | 17 Sep 18 |
Image processing in javascript ? image-js (npmjs.com/package/image-…) provides advance tools not only for basic processing like rotation, scaling, blur, colour level, etc. but also to analyse complex images using region of interests (ROIs), minimal boundary rectangle, etc. pic.twitter.com/XQy7hlIvXc | |
| Cheminfo | 8 Oct 17 |
Are you teaching structural analysis (mass, IR or NMR) or just would like to make some exercises ? You could try the website we created for our teaching: cheminfo.org/flavor/structu… (using Google Chrome) pic.twitter.com/swS2aUf87K | |
| Cheminfo | 1 Sep 17 |
Replying to @OpenBioprinting Here is a video of the DIY spectrophotometer: youtube.com/watch?v=ZfckWQ… | |
| Cheminfo | 16 May 17 |
Check our electronic laboratory notebook designed for organic chemists ... but not only! c6h6.org and youtu.be/SHN07asZaGcpic.twitter.com/ipLYro8wlW | |
| Cheminfo | 24 Oct 16 |
Get information about elements of the periodic table using our Telegram bot: telegram.me/periodic_botpic.twitter.com/TznOvgiNDI | |
| Cheminfo | 2 Oct 16 |
Calculate directly information about molecular formula using our Telegram bot: telegram.me/chemcalc_bot. pic.twitter.com/9wWFmit6fI | |
| Cheminfo | 11 Jun 16 |
Want to play a little bit and guess the structure of unknown products based on NMR spectra ? cheminfo.org/Spectra/NMR/Ex…pic.twitter.com/6nnkfW1NwG | |
| Cheminfo | 1 Jun 16 |
Test mass fragmentations of a molecule. Draw the molecule and click on the breakable bonds. cheminfo.org/Spectra/Mass/M…pic.twitter.com/hZRwNcwSkY | |
| Cheminfo | 6 May 16 |
We just published a new algorithm that allows the computer to learn by itself to predict chemical shifts dx.doi.org/10.1186/s13321… | |
Nmrdb Org
| Cheminfo | 1 Dec 15 |
Simulate complex NMR 1H multiplet directly on-line with a modern browser. cheminfo.org/Spectra/NMR/To…pic.twitter.com/0qu7wz3bMA | |
| Cheminfo | 26 May 15 |
Create virtual combinatorial libraries directly from the browser and filter based on predicted chemical properties. cheminfo.org/Chemistry/Chem… | |
| Cheminfo | 21 Apr 15 |
The website cheminfo.org compiles amazing tools that we have developed. Friday, learn how to create them linkedin.com/redirect?url=h… | |
Nmrdb 13c
| Cheminfo | 18 Mar 15 |
Our last development: substructure and similarity chemical search for wikipedia cheminfo.org/wikipedia | |
Spectral Database For Organic Compounds
| Cheminfo | 29 Sep 14 |
Using ChemCalc you can specify resolution (FWHM). This will apply a gaussian to the isotopic distribution. pic.twitter.com/9RUYNCQ0gG | |
| Cheminfo | 23 Sep 14 |
New: Download NMR predicted spectra as jcamp and reopen them ChemDraw, Mestrec ! nmrdb.org/13c/pic.twitter.com/zWnmQA8YpC | |
| Cheminfo | 11 Sep 14 |
Predict 1H proton NMR spectra directly from a web browser supporting HTML5. No need for java! nmrdb.org/new_predictor/pic.twitter.com/Ismc5Uw3PV | |